GENERAL INFO

Title: 000062298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 O 8
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1380.12009039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5919 1.6083 -5.7155 6.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7683 -170.2103 -160.2611 20.0825 1.6605 -7.0782

JOB |

Energies

Energy Value Units
SCF Done: -1380.11995003 Eh
Zero-point correction 0.475951 Eh
Thermal correction to Energy 0.504987 Eh
Thermal correction to Enthalpy 0.505931 Eh
Thermal correction to Gibbs Free Energy 0.416775 Eh
Sum of electronic and zero-point Energies -1379.643999 Eh
Sum of electronic and thermal Energies -1379.614963 Eh
Sum of electronic and thermal Enthalpies -1379.614019 Eh
Sum of electronic and thermal Free Energies -1379.703175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9084 -0.7176 5.6895 6.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2053 -174.0477 -159.0398 -20.4706 1.1262 -4.6425

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